2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-(3-ethynylphenyl)ethanone

C24H25F3N2O — CID 157295677

IUPAC2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-(3-ethynylphenyl)ethanone
SMILESC#Cc1cccc(C(=O)Cc2ccc(CN3CCN(CC)CC3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C24H25F3N2O/c1-3-18-6-5-7-20(14-18)23(30)16-19-8-9-21(22(15-19)24(25,26)27)17-29-12-10-28(4-2)11-13-29/h1,5-9,14-15H,4,10-13,16-17H2,2H3
InChIKeyDNOKELVGGHDZPN-UHFFFAOYSA-N
MW414.47 g/mol
LogP4.25
Rot. Bonds6

About 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-(3-ethynylphenyl)ethanone

2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-(3-ethynylphenyl)ethanone (PubChem CID 157295677) has the molecular formula C24H25F3N2O and a molecular weight of 414.47 g/mol. Its IUPAC name is 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-(3-ethynylphenyl)ethanone.

Molecular Properties

Compound Name2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-(3-ethynylphenyl)ethanone
PubChem CID157295677
Molecular FormulaC24H25F3N2O
Molecular Weight414.47 g/mol
Exact Mass414.19
IUPAC Name2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-(3-ethynylphenyl)ethanone
SMILESC#Cc1cccc(C(=O)Cc2ccc(CN3CCN(CC)CC3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C24H25F3N2O/c1-3-18-6-5-7-20(14-18)23(30)16-19-8-9-21(22(15-19)24(25,26)27)17-29-12-10-28(4-2)11-13-29/h1,5-9,14-15H,4,10-13,16-17H2,2H3
InChIKeyDNOKELVGGHDZPN-UHFFFAOYSA-N
XLogP4.25
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetic acid
CID 159866022
2-(3-amino-4-methylphenyl)-1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 160715227
1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 162135707
2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone
CID 148579565
ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(3-methylphenyl)acetamide
CID 144745028
1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N-methylethenamine
CID 162601886
1-[3-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-4-methylphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 162221353
4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl azide
CID 154116079
N-(4-bromo-1-hydroxy-2-pyridinylidene)-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
CID 154202170
N-(3-bromophenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 144889014
3-[5-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-2-methylphenyl]-1,7-dimethyl-1,6-naphthyridin-2-one
CID 159978957
1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone
CID 149052827

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-(3-ethynylphenyl)ethanone?
The IUPAC name of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-(3-ethynylphenyl)ethanone (CID 157295677) is 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-(3-ethynylphenyl)ethanone.
What is the SMILES notation for 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-(3-ethynylphenyl)ethanone?
The canonical SMILES for 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-(3-ethynylphenyl)ethanone is C#Cc1cccc(C(=O)Cc2ccc(CN3CCN(CC)CC3)c(C(F)(F)F)c2)c1.
What is the InChIKey of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-(3-ethynylphenyl)ethanone?
The InChIKey is DNOKELVGGHDZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O/c1-3-18-6-5-7-20(14-18)23(30)16-19-8-9-21(22(15-19)24(25,26)27)17-29-12-10-28(4-2)11-13-29/h1,5-9,14-15H,4,10-13,16-17H2,2H3.
What are the key properties of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-(3-ethynylphenyl)ethanone?
2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-(3-ethynylphenyl)ethanone has a molecular weight of 414.47 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-(3-ethynylphenyl)ethanone is sourced from PubChem (CID 157295677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).